GENERAL INFO

Title: 000218284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -880.899987308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4859 4.6340 0.2762 18.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3025 -79.4284 -112.0947 -4.2476 -0.3511 5.7565

JOB |

Energies

Energy Value Units
SCF Done: -880.899989531 Eh
Zero-point correction 0.346383 Eh
Thermal correction to Energy 0.365177 Eh
Thermal correction to Enthalpy 0.366122 Eh
Thermal correction to Gibbs Free Energy 0.299433 Eh
Sum of electronic and zero-point Energies -880.553607 Eh
Sum of electronic and thermal Energies -880.534812 Eh
Sum of electronic and thermal Enthalpies -880.533868 Eh
Sum of electronic and thermal Free Energies -880.600556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0224 -4.3969 0.4769 17.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6298 -80.0015 -112.9379 2.3338 -1.4290 2.3710

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